| CAS Number | 1354756-15-2 |
| Catalog Number | AG00HU5W(AGN-PC-0WNVYM) |
| Chemical Name | Methyl 7-chloro-1H-1,3-benzodiazole-5-carboxylate |
| IUPAC Name | methyl 7-chloro-3H-benzimidazole-5-carboxylate |
| InChI | InChI=1S/C9H7ClN2O2/c1-14-9(13)5-2-6(10)8-7(3-5)11-4-12-8/h2-4H,1H3,(H,11,12) |
| InChI Key | RBSAMLGMBYUZEN-UHFFFAOYSA-N |
| MDL Number | MFCD20501496 |
| Molecular Formula | C9H7ClN2O2 |
| Molecular Weight | 210.6171 |
| SMILES | COC(=O)c1cc(Cl)c2c(c1)nc[nH]2 |
| Synonyms | Methyl 7-chloro-1H-1,3-benzodiazole-5-carboxylate,
1354756-15-2,
methyl 7-chloro-1H-benzimidazole-5-carboxylate,
ZINC73633878,
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| Complexity | 237 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 210.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 210.617g/mol |
| Monoisotopic Mass | 210.02g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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